[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone

C20H31N5O3S — CID 96558238

IUPAC[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)nc(N2CCC(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)n1
InChIInChI=1S/C20H31N5O3S/c1-15-13-16(2)22-20(21-15)25-6-3-17(4-7-25)19(26)24-10-8-23(9-11-24)18-5-12-29(27,28)14-18/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1
InChIKeyGPSQLUNPBLLNAH-SFHVURJKSA-N
MW421.57 g/mol
LogP0.64
Rot. Bonds3

About [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone

[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone (PubChem CID 96558238) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
PubChem CID96558238
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)nc(N2CCC(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)n1
InChIInChI=1S/C20H31N5O3S/c1-15-13-16(2)22-20(21-15)25-6-3-17(4-7-25)19(26)24-10-8-23(9-11-24)18-5-12-29(27,28)14-18/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1
InChIKeyGPSQLUNPBLLNAH-SFHVURJKSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone (CID 96558238) is [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone is Cc1cc(C)nc(N2CCC(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)n1.
What is the InChIKey of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
The InChIKey is GPSQLUNPBLLNAH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-15-13-16(2)22-20(21-15)25-6-3-17(4-7-25)19(26)24-10-8-23(9-11-24)18-5-12-29(27,28)14-18/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone has a molecular weight of 421.57 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 96558238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).